(1S,3S)-5-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]sulfanyl-6,8-dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Details

• Internal ID: 47f5c105-d71a-4253-9635-abfe07de746f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S,3S)-5-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]sulfanyl-6,8-dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• SMILES (Canonical): CN1C=NC(=C1CC(C(=O)O)N)SC2=C(C=C(C3=C2CC(NC3CC4=CC=C(C=C4)O)C(=O)O)O)O
• SMILES (Isomeric): CN1C=NC(=C1CC(C(=O)O)N)SC2=C(C=C(C3=C2C[C@H](N[C@H]3CC4=CC=C(C=C4)O)C(=O)O)O)O
• InChI: InChI=1S/C24H26N4O7S/c1-28-10-26-22(17(28)8-14(25)23(32)33)36-21-13-7-16(24(34)35)27-15(20(13)18(30)9-19(21)31)6-11-2-4-12(29)5-3-11/h2-5,9-10,14-16,27,29-31H,6-8,25H2,1H3,(H,32,33)(H,34,35)/t14?,15-,16-/m0/s1
• InChI Key: BBIABWPNIDKRLX-YVZMLIKISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆N₄O₇S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.15222035 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: -3.20

Synonyms

• NSC622005
• DTXSID50909473
• NSC-622005
• 3-Isoquinolinecarboxylic acid,2,3,4-tetrahydro-6,8-dihydroxy-1-[(4-hydroxy phenyl)methyl]-, [1S-[1.alpha.,3.alpha.,5(R*)]]-
• 5-{[5-(2-Amino-2-carboxyethyl)-1-methyl-1H-imidazol-4-yl]sulfanyl}-6,8-dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.64%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	99.34%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.76%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.22%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.14%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.02%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.10%	99.15%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.07%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.28%	92.68%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.06%	86.33%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.72%	99.09%
CHEMBL4208	P20618	Proteasome component C5	84.62%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.30%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.11%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.02%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.54%	85.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.63%	90.24%
CHEMBL3891	P07384	Calpain 1	81.52%	93.04%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.66%	92.29%
CHEMBL236	P41143	Delta opioid receptor	80.53%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.10%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.07%	91.71%
CHEMBL233	P35372	Mu opioid receptor	80.01%	97.93%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 360123
• LOTUS: LTS0176846
• wikiData: Q105307198